2815701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 21 21 21 22 22 22 23 23 23 2 3 6 8 20 9 21 22 20 26 10 20 33 11 12 14 15 16 17 18 24 19 25 18 19 23 16 27 17 28 29 30 31 32 34 35 36 37 38 39 40 41 42 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 4.5981 4.0981 5.0981 4.5981 2.866 3.732 2.866 5.4641 2.866 2.866 6.3301 5.4641 7.1962 3.732 2 3.732 2 7.1962 6.3301 3.732 2 3.732 8.0622 6.3301 4.9272 3.1951 4.269 1.4631 4.269 1.4631 7.7331 6.3301 2.3291 1.69 1.4631 2.31 3.422 4.269 4.042 8.3722 8.5991 7.7522 2.25 3.116 1.384 0.25 -3.75 1.75 0.25 2.75 -2.75 -0.75 2.25 3.75 3.75 -2.25 -2.25 -1.25 -1.25 2.75 4.25 0.75 -4.25 -4.25 4.25 1.63 4.06 2.06 -2.56 -2.56 -0.94 -0.94 2.44 4.87 0.56 -3.7131 -4.56 -4.7869 -4.7869 -4.56 -3.7131 3.7131 4.56 4.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 13 14 15 11 12 14 15 16 17 18 19 18 19 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000400000000000000000000000000000000000306000000000000000014000001E04104000000C0881580433C183C00002880224425070C20010210200088818086488882022C0919184200860940248C8271080000E10008000000000002001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-(p-tolylsulfonyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(dimethylamino)phenyl]-3-tosyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O3S/c1-12-4-10-15(11-5-12)23(21,22)18-16(20)17-13-6-8-14(9-7-13)19(2)3/h4-11H,1-3H3,(H2,17,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRIAZRCYPXFJJF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.11471265 23 0 0 0 0 0 0 0 1 -1